N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 614123
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O/c27-21(17-7-3-6-16(14-17)15-26-13-5-12-23-26)22-11-4-10-20-24-18-8-1-2-9-19(18)25-20/h1-3,5-9,12-14H,4,10-11,15H2,(H,22,27)(H,24,25)
• InChIKey: QPSNZHYVESEJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.571764
• LogD (pH = 7.4): 2.805376
• Log P: 2.809467
• Molar Refractivity: 115.8536 cm^3
• Polarizability: 40.766228 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.75
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7